N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide

C34H36N6O4S — CID 171792036

IUPACN-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)CC(C)(C)O)[nH]n3)nc3ccccc23)CC1
InChIInChI=1S/C34H36N6O4S/c1-21-13-22(16-44-17-23-18-45-20-35-23)9-10-24(21)31(41)37-34(11-12-34)26-14-28(36-27-8-6-5-7-25(26)27)29-15-30(39-38-29)32(42)40(4)19-33(2,3)43/h5-10,13-15,18,20,43H,11-12,16-17,19H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyIDZVSMPXZNSQTA-UHFFFAOYSA-N
MW624.77 g/mol
LogP5.37
Rot. Bonds11

About N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 171792036) has the molecular formula C34H36N6O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID171792036
Molecular FormulaC34H36N6O4S
Molecular Weight624.77 g/mol
Exact Mass624.25
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)CC(C)(C)O)[nH]n3)nc3ccccc23)CC1
InChIInChI=1S/C34H36N6O4S/c1-21-13-22(16-44-17-23-18-45-20-35-23)9-10-24(21)31(41)37-34(11-12-34)26-14-28(36-27-8-6-5-7-25(26)27)29-15-30(39-38-29)32(42)40(4)19-33(2,3)43/h5-10,13-15,18,20,43H,11-12,16-17,19H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyIDZVSMPXZNSQTA-UHFFFAOYSA-N
XLogP5.37
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide (CID 171792036) is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide is Cc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)CC(C)(C)O)[nH]n3)nc3ccccc23)CC1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is IDZVSMPXZNSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4S/c1-21-13-22(16-44-17-23-18-45-20-35-23)9-10-24(21)31(41)37-34(11-12-34)26-14-28(36-27-8-6-5-7-25(26)27)29-15-30(39-38-29)32(42)40(4)19-33(2,3)43/h5-10,13-15,18,20,43H,11-12,16-17,19H2,1-4H3,(H,37,41)(H,38,39).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide?
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 624.77 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 171792036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).