4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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

C37H44FN9O3 — CID 164539430

IUPAC4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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
SMILESO=C(/C=C/CN1CCC(F)CC1)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H44FN9O3/c38-28-10-15-45(16-11-28)13-2-4-34(48)42-30-3-1-14-46(24-30)23-26-9-12-39-33(21-26)37(49)43-29-7-5-27(6-8-29)32-22-31-35(44-32)40-25-41-36(31)47-17-19-50-20-18-47/h2,4-9,12,21-22,25,28,30H,1,3,10-11,13-20,23-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b4-2+/t30-/m1/s1
InChIKeyVIRNDYXOAYPMSZ-MBIKPDEDSA-N
MW681.82 g/mol
LogP4.18
Rot. Bonds10

About 4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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 164539430) has the molecular formula C37H44FN9O3 and a molecular weight of 681.82 g/mol. Its IUPAC name is 4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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 CID164539430
Molecular FormulaC37H44FN9O3
Molecular Weight681.82 g/mol
Exact Mass681.36
IUPAC Name4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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
SMILESO=C(/C=C/CN1CCC(F)CC1)N[C@@H]1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H44FN9O3/c38-28-10-15-45(16-11-28)13-2-4-34(48)42-30-3-1-14-46(24-30)23-26-9-12-39-33(21-26)37(49)43-29-7-5-27(6-8-29)32-22-31-35(44-32)40-25-41-36(31)47-17-19-50-20-18-47/h2,4-9,12,21-22,25,28,30H,1,3,10-11,13-20,23-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b4-2+/t30-/m1/s1
InChIKeyVIRNDYXOAYPMSZ-MBIKPDEDSA-N
XLogP4.18
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.82
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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 164539430) is 4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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 O=C(/C=C/CN1CCC(F)CC1)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-(4-fluoropiperidin-1-yl)but-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 VIRNDYXOAYPMSZ-MBIKPDEDSA-N. The full InChI is InChI=1S/C37H44FN9O3/c38-28-10-15-45(16-11-28)13-2-4-34(48)42-30-3-1-14-46(24-30)23-26-9-12-39-33(21-26)37(49)43-29-7-5-27(6-8-29)32-22-31-35(44-32)40-25-41-36(31)47-17-19-50-20-18-47/h2,4-9,12,21-22,25,28,30H,1,3,10-11,13-20,23-24H2,(H,42,48)(H,43,49)(H,40,41,44)/b4-2+/t30-/m1/s1.
What are the key properties of 4-[[(3R)-3-[[(E)-4-(4-fluoropiperidin-1-yl)but-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-(4-fluoropiperidin-1-yl)but-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 681.82 g/mol, XLogP of 4.18, 10 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-(4-fluoropiperidin-1-yl)but-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 164539430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).