N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide

C27H21Cl2F2N5O4S — CID 149167947

IUPACN-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide
SMILESNc1c(C(=O)C2=Cc3cc(F)c(NS(=O)(=O)CCCF)cc3C2)cnn1-c1ccc(Oc2ncccc2Cl)cc1Cl
InChIInChI=1S/C27H21Cl2F2N5O4S/c28-20-3-1-7-33-27(20)40-18-4-5-24(21(29)13-18)36-26(32)19(14-34-36)25(37)17-9-15-11-22(31)23(12-16(15)10-17)35-41(38,39)8-2-6-30/h1,3-5,7,9,11-14,35H,2,6,8,10,32H2
InChIKeyWYMLGQNPUMYJHY-UHFFFAOYSA-N
MW620.47 g/mol
LogP6.01
Rot. Bonds10

About N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide

N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide (PubChem CID 149167947) has the molecular formula C27H21Cl2F2N5O4S and a molecular weight of 620.47 g/mol. Its IUPAC name is N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide
PubChem CID149167947
Molecular FormulaC27H21Cl2F2N5O4S
Molecular Weight620.47 g/mol
Exact Mass619.07
IUPAC NameN-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide
SMILESNc1c(C(=O)C2=Cc3cc(F)c(NS(=O)(=O)CCCF)cc3C2)cnn1-c1ccc(Oc2ncccc2Cl)cc1Cl
InChIInChI=1S/C27H21Cl2F2N5O4S/c28-20-3-1-7-33-27(20)40-18-4-5-24(21(29)13-18)36-26(32)19(14-34-36)25(37)17-9-15-11-22(31)23(12-16(15)10-17)35-41(38,39)8-2-6-30/h1,3-5,7,9,11-14,35H,2,6,8,10,32H2
InChIKeyWYMLGQNPUMYJHY-UHFFFAOYSA-N
XLogP6.01
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide (CID 149167947) is N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide is Nc1c(C(=O)C2=Cc3cc(F)c(NS(=O)(=O)CCCF)cc3C2)cnn1-c1ccc(Oc2ncccc2Cl)cc1Cl.
What is the InChIKey of N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide?
The InChIKey is WYMLGQNPUMYJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F2N5O4S/c28-20-3-1-7-33-27(20)40-18-4-5-24(21(29)13-18)36-26(32)19(14-34-36)25(37)17-9-15-11-22(31)23(12-16(15)10-17)35-41(38,39)8-2-6-30/h1,3-5,7,9,11-14,35H,2,6,8,10,32H2.
What are the key properties of N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide?
N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide has a molecular weight of 620.47 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-amino-1-[2-chloro-4-[(3-chloro-2-pyridinyl)oxy]phenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 149167947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).