4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide

C46H53ClF2N10O3S — CID 172569664

IUPAC4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)c1ccc(N2CCC(CN3CCN(c4ccc(-n5cc(-c6cc(Cl)cc(NS(=O)N7CCC(F)C7)c6F)c(-c6ccncc6)n5)cc4)CC3C)CC2)nc1
InChIInChI=1S/C46H53ClF2N10O3S/c1-31(3-10-44(61)52-30-60)35-4-9-43(51-25-35)55-18-13-33(14-19-55)27-56-21-22-57(26-32(56)2)38-5-7-39(8-6-38)59-29-41(46(53-59)34-11-16-50-17-12-34)40-23-36(47)24-42(45(40)49)54-63(62)58-20-15-37(48)28-58/h4-9,11-12,16-17,23-25,29-33,37,54H,3,10,13-15,18-22,26-28H2,1-2H3,(H,52,60,61)
InChIKeyJEYXQGHSVGRVHL-UHFFFAOYSA-N
MW899.51 g/mol
LogP7.41
Rot. Bonds15

About 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide

4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide (PubChem CID 172569664) has the molecular formula C46H53ClF2N10O3S and a molecular weight of 899.51 g/mol. Its IUPAC name is 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide
PubChem CID172569664
Molecular FormulaC46H53ClF2N10O3S
Molecular Weight899.51 g/mol
Exact Mass898.37
IUPAC Name4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)c1ccc(N2CCC(CN3CCN(c4ccc(-n5cc(-c6cc(Cl)cc(NS(=O)N7CCC(F)C7)c6F)c(-c6ccncc6)n5)cc4)CC3C)CC2)nc1
InChIInChI=1S/C46H53ClF2N10O3S/c1-31(3-10-44(61)52-30-60)35-4-9-43(51-25-35)55-18-13-33(14-19-55)27-56-21-22-57(26-32(56)2)38-5-7-39(8-6-38)59-29-41(46(53-59)34-11-16-50-17-12-34)40-23-36(47)24-42(45(40)49)54-63(62)58-20-15-37(48)28-58/h4-9,11-12,16-17,23-25,29-33,37,54H,3,10,13-15,18-22,26-28H2,1-2H3,(H,52,60,61)
InChIKeyJEYXQGHSVGRVHL-UHFFFAOYSA-N
XLogP7.41
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.51
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide?
The IUPAC name of 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide (CID 172569664) is 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide.
What is the SMILES notation for 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide?
The canonical SMILES for 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide is CC(CCC(=O)NC=O)c1ccc(N2CCC(CN3CCN(c4ccc(-n5cc(-c6cc(Cl)cc(NS(=O)N7CCC(F)C7)c6F)c(-c6ccncc6)n5)cc4)CC3C)CC2)nc1.
What is the InChIKey of 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide?
The InChIKey is JEYXQGHSVGRVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClF2N10O3S/c1-31(3-10-44(61)52-30-60)35-4-9-43(51-25-35)55-18-13-33(14-19-55)27-56-21-22-57(26-32(56)2)38-5-7-39(8-6-38)59-29-41(46(53-59)34-11-16-50-17-12-34)40-23-36(47)24-42(45(40)49)54-63(62)58-20-15-37(48)28-58/h4-9,11-12,16-17,23-25,29-33,37,54H,3,10,13-15,18-22,26-28H2,1-2H3,(H,52,60,61).
What are the key properties of 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide?
4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide has a molecular weight of 899.51 g/mol, XLogP of 7.41, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[4-[4-[4-[5-chloro-2-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-N-formylpentanamide is sourced from PubChem (CID 172569664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).