N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide

C41H45ClN10O2S — CID 138627143

IUPACN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)c(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)CC5CC5)cc4Cl)cn3)cc(CCC)n2)cn1
InChIInChI=1S/C41H45ClN10O2S/c1-3-7-32-17-39(52-24-29(20-47-52)28-13-14-40(44-19-28)49-31-9-5-6-10-31)36(23-43-32)38-18-35(15-33(48-38)8-4-2)51-25-30(21-46-51)41-37(42)16-34(22-45-41)50-55(53,54)26-27-11-12-27/h13-25,27,31,50H,3-12,26H2,1-2H3,(H,44,49)
InChIKeySTMPTPVNJSSTPV-UHFFFAOYSA-N
MW777.40 g/mol
LogP8.70
Rot. Bonds15

About N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide

N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide (PubChem CID 138627143) has the molecular formula C41H45ClN10O2S and a molecular weight of 777.40 g/mol. Its IUPAC name is N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide
PubChem CID138627143
Molecular FormulaC41H45ClN10O2S
Molecular Weight777.40 g/mol
Exact Mass776.31
IUPAC NameN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)c(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)CC5CC5)cc4Cl)cn3)cc(CCC)n2)cn1
InChIInChI=1S/C41H45ClN10O2S/c1-3-7-32-17-39(52-24-29(20-47-52)28-13-14-40(44-19-28)49-31-9-5-6-10-31)36(23-43-32)38-18-35(15-33(48-38)8-4-2)51-25-30(21-46-51)41-37(42)16-34(22-45-41)50-55(53,54)26-27-11-12-27/h13-25,27,31,50H,3-12,26H2,1-2H3,(H,44,49)
InChIKeySTMPTPVNJSSTPV-UHFFFAOYSA-N
XLogP8.70
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.40
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide (CID 138627143) is N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide is CCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)c(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)CC5CC5)cc4Cl)cn3)cc(CCC)n2)cn1.
What is the InChIKey of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is STMPTPVNJSSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN10O2S/c1-3-7-32-17-39(52-24-29(20-47-52)28-13-14-40(44-19-28)49-31-9-5-6-10-31)36(23-43-32)38-18-35(15-33(48-38)8-4-2)51-25-30(21-46-51)41-37(42)16-34(22-45-41)50-55(53,54)26-27-11-12-27/h13-25,27,31,50H,3-12,26H2,1-2H3,(H,44,49).
What are the key properties of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide?
N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 777.40 g/mol, XLogP of 8.70, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-3-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 138627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).