(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide

C29H31N7O2 — CID 134562613

IUPAC(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C#N)nc2)c1
InChIInChI=1S/C29H31N7O2/c1-19(29(38)33-27-16-25(34-35-27)20-9-10-20)21-5-2-6-22(15-21)23-11-12-26(31-18-23)32-28(37)8-4-14-36-13-3-7-24(36)17-30/h2,4-6,8,11-12,15-16,18-20,24H,3,7,9-10,13-14H2,1H3,(H,31,32,37)(H2,33,34,35,38)/b8-4+/t19?,24-/m0/s1
InChIKeyBQDBNNFECOVTGV-YNUXLUPJSA-N
MW509.61 g/mol
LogP4.57
Rot. Bonds9

About (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide

(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide (PubChem CID 134562613) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
PubChem CID134562613
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C#N)nc2)c1
InChIInChI=1S/C29H31N7O2/c1-19(29(38)33-27-16-25(34-35-27)20-9-10-20)21-5-2-6-22(15-21)23-11-12-26(31-18-23)32-28(37)8-4-14-36-13-3-7-24(36)17-30/h2,4-6,8,11-12,15-16,18-20,24H,3,7,9-10,13-14H2,1H3,(H,31,32,37)(H2,33,34,35,38)/b8-4+/t19?,24-/m0/s1
InChIKeyBQDBNNFECOVTGV-YNUXLUPJSA-N
XLogP4.57
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide (CID 134562613) is (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C#N)nc2)c1.
What is the InChIKey of (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide?
The InChIKey is BQDBNNFECOVTGV-YNUXLUPJSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19(29(38)33-27-16-25(34-35-27)20-9-10-20)21-5-2-6-22(15-21)23-11-12-26(31-18-23)32-28(37)8-4-14-36-13-3-7-24(36)17-30/h2,4-6,8,11-12,15-16,18-20,24H,3,7,9-10,13-14H2,1H3,(H,31,32,37)(H2,33,34,35,38)/b8-4+/t19?,24-/m0/s1.
What are the key properties of (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide?
(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide has a molecular weight of 509.61 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 134562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).