4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide

C30H34FN7O3S2 — CID 24958115

IUPAC4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CNC(=O)CN(C)C)cn3)s2)c1F)c1ccccc1
InChIInChI=1S/C30H34FN7O3S2/c1-4-13-30(41,21-8-6-5-7-9-21)19-36-28(40)27-26(31)22(12-14-32-27)42-25-17-35-29(43-25)37-23-11-10-20(15-33-23)16-34-24(39)18-38(2)3/h5-12,14-15,17,41H,4,13,16,18-19H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37)
InChIKeyDIAPDOWBAHQFBZ-UHFFFAOYSA-N
MW623.78 g/mol
LogP4.56
Rot. Bonds14

About 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide

4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (PubChem CID 24958115) has the molecular formula C30H34FN7O3S2 and a molecular weight of 623.78 g/mol. Its IUPAC name is 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
PubChem CID24958115
Molecular FormulaC30H34FN7O3S2
Molecular Weight623.78 g/mol
Exact Mass623.21
IUPAC Name4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
SMILESCCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CNC(=O)CN(C)C)cn3)s2)c1F)c1ccccc1
InChIInChI=1S/C30H34FN7O3S2/c1-4-13-30(41,21-8-6-5-7-9-21)19-36-28(40)27-26(31)22(12-14-32-27)42-25-17-35-29(43-25)37-23-11-10-20(15-33-23)16-34-24(39)18-38(2)3/h5-12,14-15,17,41H,4,13,16,18-19H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37)
InChIKeyDIAPDOWBAHQFBZ-UHFFFAOYSA-N
XLogP4.56
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide with MolForge

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Related Compounds

(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766731
(5R)-N-cyano-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 86766737
US10975068, Example 34
CID 132056778
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 70978559
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
US10975068, Example 14
CID 132057319
US10975068, Example 70
CID 132057377
US10975068, Example 67
CID 132057806
US10975068, Example 64
CID 132057847
3-fluoro-N-[2-[2-(hydroxymethyl)phenyl]-2-phenylethyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 24849160
3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 24957357
3-fluoro-N-(2-hydroxy-2-phenylpentyl)-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 24957358

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (CID 24958115) is 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CNC(=O)CN(C)C)cn3)s2)c1F)c1ccccc1.
What is the InChIKey of 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?
The InChIKey is DIAPDOWBAHQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S2/c1-4-13-30(41,21-8-6-5-7-9-21)19-36-28(40)27-26(31)22(12-14-32-27)42-25-17-35-29(43-25)37-23-11-10-20(15-33-23)16-34-24(39)18-38(2)3/h5-12,14-15,17,41H,4,13,16,18-19H2,1-3H3,(H,34,39)(H,36,40)(H,33,35,37).
What are the key properties of 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide?
4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide has a molecular weight of 623.78 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[[[2-(dimethylamino)acetyl]amino]methyl]-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is sourced from PubChem (CID 24958115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).