N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide

C55H58ClF2N9O3 — CID 176995903

IUPACN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide
SMILESC=CC(=O)NC1CCC2(CC1)CCN(c1cc(N[C@@H]3CCCN(c4cccc(F)c4)C3)nc(-c3ccc(C)c(-c4c(C(=O)N[C@@H](CC(N)=O)c5cccc(Cl)c5)c[nH]c4-c4ccccn4)c3F)c1)CC2
InChIInChI=1S/C55H58ClF2N9O3/c1-3-49(69)63-38-17-19-55(20-18-38)21-25-66(26-22-55)41-29-46(64-48(30-41)62-39-12-8-24-67(33-39)40-13-7-11-37(57)28-40)42-16-15-34(2)50(52(42)58)51-43(32-61-53(51)44-14-4-5-23-60-44)54(70)65-45(31-47(59)68)35-9-6-10-36(56)27-35/h3-7,9-11,13-16,23,27-30,32,38-39,45,61H,1,8,12,17-22,24-26,31,33H2,2H3,(H2,59,68)(H,62,64)(H,63,69)(H,65,70)/t39-,45+/m1/s1
InChIKeyJJKXZHDCNWHZEE-GKDAEUHQSA-N
MW966.58 g/mol
LogP10.30
Rot. Bonds14

About N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide (PubChem CID 176995903) has the molecular formula C55H58ClF2N9O3 and a molecular weight of 966.58 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide
PubChem CID176995903
Molecular FormulaC55H58ClF2N9O3
Molecular Weight966.58 g/mol
Exact Mass965.43
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide
SMILESC=CC(=O)NC1CCC2(CC1)CCN(c1cc(N[C@@H]3CCCN(c4cccc(F)c4)C3)nc(-c3ccc(C)c(-c4c(C(=O)N[C@@H](CC(N)=O)c5cccc(Cl)c5)c[nH]c4-c4ccccn4)c3F)c1)CC2
InChIInChI=1S/C55H58ClF2N9O3/c1-3-49(69)63-38-17-19-55(20-18-38)21-25-66(26-22-55)41-29-46(64-48(30-41)62-39-12-8-24-67(33-39)40-13-7-11-37(57)28-40)42-16-15-34(2)50(52(42)58)51-43(32-61-53(51)44-14-4-5-23-60-44)54(70)65-45(31-47(59)68)35-9-6-10-36(56)27-35/h3-7,9-11,13-16,23,27-30,32,38-39,45,61H,1,8,12,17-22,24-26,31,33H2,2H3,(H2,59,68)(H,62,64)(H,63,69)(H,65,70)/t39-,45+/m1/s1
InChIKeyJJKXZHDCNWHZEE-GKDAEUHQSA-N
XLogP10.30
TPSA161.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.58
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide (CID 176995903) is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide is C=CC(=O)NC1CCC2(CC1)CCN(c1cc(N[C@@H]3CCCN(c4cccc(F)c4)C3)nc(-c3ccc(C)c(-c4c(C(=O)N[C@@H](CC(N)=O)c5cccc(Cl)c5)c[nH]c4-c4ccccn4)c3F)c1)CC2.
What is the InChIKey of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide?
The InChIKey is JJKXZHDCNWHZEE-GKDAEUHQSA-N. The full InChI is InChI=1S/C55H58ClF2N9O3/c1-3-49(69)63-38-17-19-55(20-18-38)21-25-66(26-22-55)41-29-46(64-48(30-41)62-39-12-8-24-67(33-39)40-13-7-11-37(57)28-40)42-16-15-34(2)50(52(42)58)51-43(32-61-53(51)44-14-4-5-23-60-44)54(70)65-45(31-47(59)68)35-9-6-10-36(56)27-35/h3-7,9-11,13-16,23,27-30,32,38-39,45,61H,1,8,12,17-22,24-26,31,33H2,2H3,(H2,59,68)(H,62,64)(H,63,69)(H,65,70)/t39-,45+/m1/s1.
What are the key properties of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide?
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide has a molecular weight of 966.58 g/mol, XLogP of 10.30, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-[2-fluoro-3-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-[9-(prop-2-enoylamino)-3-azaspiro[5.5]undecan-3-yl]-2-pyridinyl]-6-methylphenyl]-5-pyridin-2-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 176995903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).