[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone

C44H56FN9O2 — CID 176561809

IUPAC[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone
SMILESCNc1cnc2c(c1)c(C1CC1)cn2C1CCN(CC2(F)CCN(C(=O)c3ccc(C4CCCN(C(/C=C(\N)c5ccccc5O)=C(N)N)C4)cc3)CC2)CC1
InChIInChI=1S/C44H56FN9O2/c1-49-33-23-36-37(30-10-11-30)27-54(42(36)50-25-33)34-14-19-51(20-15-34)28-44(45)16-21-52(22-17-44)43(56)31-12-8-29(9-13-31)32-5-4-18-53(26-32)39(41(47)48)24-38(46)35-6-2-3-7-40(35)55/h2-3,6-9,12-13,23-25,27,30,32,34,49,55H,4-5,10-11,14-22,26,28,46-48H2,1H3/b38-24-
InChIKeyGKVHHDYXPRCRPF-CKJBABAKSA-N
MW761.99 g/mol
LogP6.21
Rot. Bonds10

About [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone

[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone (PubChem CID 176561809) has the molecular formula C44H56FN9O2 and a molecular weight of 761.99 g/mol. Its IUPAC name is [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone
PubChem CID176561809
Molecular FormulaC44H56FN9O2
Molecular Weight761.99 g/mol
Exact Mass761.45
IUPAC Name[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone
SMILESCNc1cnc2c(c1)c(C1CC1)cn2C1CCN(CC2(F)CCN(C(=O)c3ccc(C4CCCN(C(/C=C(\N)c5ccccc5O)=C(N)N)C4)cc3)CC2)CC1
InChIInChI=1S/C44H56FN9O2/c1-49-33-23-36-37(30-10-11-30)27-54(42(36)50-25-33)34-14-19-51(20-15-34)28-44(45)16-21-52(22-17-44)43(56)31-12-8-29(9-13-31)32-5-4-18-53(26-32)39(41(47)48)24-38(46)35-6-2-3-7-40(35)55/h2-3,6-9,12-13,23-25,27,30,32,34,49,55H,4-5,10-11,14-22,26,28,46-48H2,1H3/b38-24-
InChIKeyGKVHHDYXPRCRPF-CKJBABAKSA-N
XLogP6.21
TPSA154.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone?
The IUPAC name of [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone (CID 176561809) is [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone?
The canonical SMILES for [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone is CNc1cnc2c(c1)c(C1CC1)cn2C1CCN(CC2(F)CCN(C(=O)c3ccc(C4CCCN(C(/C=C(\N)c5ccccc5O)=C(N)N)C4)cc3)CC2)CC1.
What is the InChIKey of [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone?
The InChIKey is GKVHHDYXPRCRPF-CKJBABAKSA-N. The full InChI is InChI=1S/C44H56FN9O2/c1-49-33-23-36-37(30-10-11-30)27-54(42(36)50-25-33)34-14-19-51(20-15-34)28-44(45)16-21-52(22-17-44)43(56)31-12-8-29(9-13-31)32-5-4-18-53(26-32)39(41(47)48)24-38(46)35-6-2-3-7-40(35)55/h2-3,6-9,12-13,23-25,27,30,32,34,49,55H,4-5,10-11,14-22,26,28,46-48H2,1H3/b38-24-.
What are the key properties of [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone?
[4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone has a molecular weight of 761.99 g/mol, XLogP of 6.21, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-cyclopropyl-5-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]methanone is sourced from PubChem (CID 176561809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).