1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C33H47ClN8O3 — CID 174030724

IUPAC1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(NCCN(C[C@@]3(C)C[C@H]3OC)C3CCOCC3)c(-c3c(Cl)c(C)cc4[nH]nc(N)c34)c2C)CC1
InChIInChI=1S/C33H47ClN8O3/c1-6-26(43)40-12-7-23(8-13-40)42-21(3)27(29-28-24(37-38-31(28)35)17-20(2)30(29)34)32(39-42)36-11-14-41(22-9-15-45-16-10-22)19-33(4)18-25(33)44-5/h6,17,22-23,25H,1,7-16,18-19H2,2-5H3,(H,36,39)(H3,35,37,38)/t25-,33-/m1/s1
InChIKeyOGHFTCMFNSQMIP-INJOXJOKSA-N
MW639.25 g/mol
LogP4.95
Rot. Bonds11

About 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 174030724) has the molecular formula C33H47ClN8O3 and a molecular weight of 639.25 g/mol. Its IUPAC name is 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID174030724
Molecular FormulaC33H47ClN8O3
Molecular Weight639.25 g/mol
Exact Mass638.35
IUPAC Name1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(NCCN(C[C@@]3(C)C[C@H]3OC)C3CCOCC3)c(-c3c(Cl)c(C)cc4[nH]nc(N)c34)c2C)CC1
InChIInChI=1S/C33H47ClN8O3/c1-6-26(43)40-12-7-23(8-13-40)42-21(3)27(29-28-24(37-38-31(28)35)17-20(2)30(29)34)32(39-42)36-11-14-41(22-9-15-45-16-10-22)19-33(4)18-25(33)44-5/h6,17,22-23,25H,1,7-16,18-19H2,2-5H3,(H,36,39)(H3,35,37,38)/t25-,33-/m1/s1
InChIKeyOGHFTCMFNSQMIP-INJOXJOKSA-N
XLogP4.95
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.25
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 174030724) is 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(NCCN(C[C@@]3(C)C[C@H]3OC)C3CCOCC3)c(-c3c(Cl)c(C)cc4[nH]nc(N)c34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OGHFTCMFNSQMIP-INJOXJOKSA-N. The full InChI is InChI=1S/C33H47ClN8O3/c1-6-26(43)40-12-7-23(8-13-40)42-21(3)27(29-28-24(37-38-31(28)35)17-20(2)30(29)34)32(39-42)36-11-14-41(22-9-15-45-16-10-22)19-33(4)18-25(33)44-5/h6,17,22-23,25H,1,7-16,18-19H2,2-5H3,(H,36,39)(H3,35,37,38)/t25-,33-/m1/s1.
What are the key properties of 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 639.25 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-amino-5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-[[(1R,2R)-2-methoxy-1-methylcyclopropyl]methyl-(oxan-4-yl)amino]ethylamino]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174030724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).