4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C33H34FN9O3 — CID 164539077

IUPAC4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESN#CC/C=C(/F)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C33H34FN9O3/c34-27(4-1-10-35)32(44)40-25-3-2-12-42(20-25)19-22-9-11-36-29(17-22)33(45)39-24-7-5-23(6-8-24)28-18-26-30(41-28)37-21-38-31(26)43-13-15-46-16-14-43/h4-9,11,17-18,21,25H,1-3,12-16,19-20H2,(H,39,45)(H,40,44)(H,37,38,41)/b27-4+/t25-/m1/s1
InChIKeyIUCRXLCQPFMQBF-OZFAMZEWSA-N
MW623.69 g/mol
LogP3.96
Rot. Bonds9

About 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 164539077) has the molecular formula C33H34FN9O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
PubChem CID164539077
Molecular FormulaC33H34FN9O3
Molecular Weight623.69 g/mol
Exact Mass623.28
IUPAC Name4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESN#CC/C=C(/F)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C33H34FN9O3/c34-27(4-1-10-35)32(44)40-25-3-2-12-42(20-25)19-22-9-11-36-29(17-22)33(45)39-24-7-5-23(6-8-24)28-18-26-30(41-28)37-21-38-31(26)43-13-15-46-16-14-43/h4-9,11,17-18,21,25H,1-3,12-16,19-20H2,(H,39,45)(H,40,44)(H,37,38,41)/b27-4+/t25-/m1/s1
InChIKeyIUCRXLCQPFMQBF-OZFAMZEWSA-N
XLogP3.96
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

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CID 68029831
Lerociclib
CID 86269224
Trilaciclib dihydrochloride
CID 124081865
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
Bay-707
CID 129012086
Pyrazolo pyrimidine, 5v
CID 44520825
Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
{4-[2-(3-Morpholin-4-yl-propylamino)-9-phenyl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762175

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 164539077) is 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is N#CC/C=C(/F)C(=O)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is IUCRXLCQPFMQBF-OZFAMZEWSA-N. The full InChI is InChI=1S/C33H34FN9O3/c34-27(4-1-10-35)32(44)40-25-3-2-12-42(20-25)19-22-9-11-36-29(17-22)33(45)39-24-7-5-23(6-8-24)28-18-26-30(41-28)37-21-38-31(26)43-13-15-46-16-14-43/h4-9,11,17-18,21,25H,1-3,12-16,19-20H2,(H,39,45)(H,40,44)(H,37,38,41)/b27-4+/t25-/m1/s1.
What are the key properties of 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 623.69 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[[(E)-4-cyano-2-fluorobut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).