N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide

C42H51ClN10O5 — CID 171539901

IUPACN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)CCC1C1C[C@@H](Nc2cc(N3CCOCC3)ccn2)CN(c2cncc([C@@H](C)O)c2)C1
InChIInChI=1S/C42H51ClN10O5/c1-3-40(56)53-24-28(41-35(22-47-50-41)42(57)49-36(19-38(44)55)27-5-4-6-31(43)15-27)7-8-37(53)30-16-32(25-52(23-30)34-17-29(26(2)54)20-45-21-34)48-39-18-33(9-10-46-39)51-11-13-58-14-12-51/h3-6,9-10,15,17-18,20-22,26,28,30,32,36-37,54H,1,7-8,11-14,16,19,23-25H2,2H3,(H2,44,55)(H,46,48)(H,47,50)(H,49,57)/t26-,28+,30?,32-,36+,37?/m1/s1
InChIKeyFFQDOAHUUOIIAV-AVRFBYNESA-N
MW811.39 g/mol
LogP4.36
Rot. Bonds13

About N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 171539901) has the molecular formula C42H51ClN10O5 and a molecular weight of 811.39 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID171539901
Molecular FormulaC42H51ClN10O5
Molecular Weight811.39 g/mol
Exact Mass810.37
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)CCC1C1C[C@@H](Nc2cc(N3CCOCC3)ccn2)CN(c2cncc([C@@H](C)O)c2)C1
InChIInChI=1S/C42H51ClN10O5/c1-3-40(56)53-24-28(41-35(22-47-50-41)42(57)49-36(19-38(44)55)27-5-4-6-31(43)15-27)7-8-37(53)30-16-32(25-52(23-30)34-17-29(26(2)54)20-45-21-34)48-39-18-33(9-10-46-39)51-11-13-58-14-12-51/h3-6,9-10,15,17-18,20-22,26,28,30,32,36-37,54H,1,7-8,11-14,16,19,23-25H2,2H3,(H2,44,55)(H,46,48)(H,47,50)(H,49,57)/t26-,28+,30?,32-,36+,37?/m1/s1
InChIKeyFFQDOAHUUOIIAV-AVRFBYNESA-N
XLogP4.36
TPSA194.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.39
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
CID 171539384
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 171540084
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
CID 140757812
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997
(E)-3-amino-N-(3-amino-3-oxopropyl)-2-methanimidoyl-3-naphthalen-1-ylprop-2-enamide;chlorobenzene;ethane;N-[1-(3-fluorophenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine;methanol
CID 176995941
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178057058
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2,4-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171540184
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
CID 171539513

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide (CID 171539901) is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)CCC1C1C[C@@H](Nc2cc(N3CCOCC3)ccn2)CN(c2cncc([C@@H](C)O)c2)C1.
What is the InChIKey of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is FFQDOAHUUOIIAV-AVRFBYNESA-N. The full InChI is InChI=1S/C42H51ClN10O5/c1-3-40(56)53-24-28(41-35(22-47-50-41)42(57)49-36(19-38(44)55)27-5-4-6-31(43)15-27)7-8-37(53)30-16-32(25-52(23-30)34-17-29(26(2)54)20-45-21-34)48-39-18-33(9-10-46-39)51-11-13-58-14-12-51/h3-6,9-10,15,17-18,20-22,26,28,30,32,36-37,54H,1,7-8,11-14,16,19,23-25H2,2H3,(H2,44,55)(H,46,48)(H,47,50)(H,49,57)/t26-,28+,30?,32-,36+,37?/m1/s1.
What are the key properties of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide?
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 811.39 g/mol, XLogP of 4.36, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171539901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).