N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide

C36H40N10O2S — CID 138627193

IUPACN-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC(C)CCS(=O)(=O)Nc4ccc(-c5cnn(-c6ccnc(CCC)c6)c5)nc4)cn3)cn2)ccn1
InChIInChI=1S/C36H40N10O2S/c1-4-6-29-18-33(12-15-37-29)45-24-27(20-41-45)35-10-8-31(22-39-35)43-26(3)14-17-49(47,48)44-32-9-11-36(40-23-32)28-21-42-46(25-28)34-13-16-38-30(19-34)7-5-2/h8-13,15-16,18-26,43-44H,4-7,14,17H2,1-3H3
InChIKeyOSZLFTPCBKTCJP-UHFFFAOYSA-N
MW676.85 g/mol
LogP6.51
Rot. Bonds15

About N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide

N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide (PubChem CID 138627193) has the molecular formula C36H40N10O2S and a molecular weight of 676.85 g/mol. Its IUPAC name is N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide
PubChem CID138627193
Molecular FormulaC36H40N10O2S
Molecular Weight676.85 g/mol
Exact Mass676.31
IUPAC NameN-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC(C)CCS(=O)(=O)Nc4ccc(-c5cnn(-c6ccnc(CCC)c6)c5)nc4)cn3)cn2)ccn1
InChIInChI=1S/C36H40N10O2S/c1-4-6-29-18-33(12-15-37-29)45-24-27(20-41-45)35-10-8-31(22-39-35)43-26(3)14-17-49(47,48)44-32-9-11-36(40-23-32)28-21-42-46(25-28)34-13-16-38-30(19-34)7-5-2/h8-13,15-16,18-26,43-44H,4-7,14,17H2,1-3H3
InChIKeyOSZLFTPCBKTCJP-UHFFFAOYSA-N
XLogP6.51
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide?
The IUPAC name of N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide (CID 138627193) is N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide.
What is the SMILES notation for N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide?
The canonical SMILES for N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide is CCCc1cc(-n2cc(-c3ccc(NC(C)CCS(=O)(=O)Nc4ccc(-c5cnn(-c6ccnc(CCC)c6)c5)nc4)cn3)cn2)ccn1.
What is the InChIKey of N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide?
The InChIKey is OSZLFTPCBKTCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N10O2S/c1-4-6-29-18-33(12-15-37-29)45-24-27(20-41-45)35-10-8-31(22-39-35)43-26(3)14-17-49(47,48)44-32-9-11-36(40-23-32)28-21-42-46(25-28)34-13-16-38-30(19-34)7-5-2/h8-13,15-16,18-26,43-44H,4-7,14,17H2,1-3H3.
What are the key properties of N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide?
N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide has a molecular weight of 676.85 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]-3-[[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]amino]butane-1-sulfonamide is sourced from PubChem (CID 138627193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).