(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate

C29H33ClFN7O3 — CID 166060490

IUPAC(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate
SMILESCC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](N(C)C(=O)Oc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C
InChIInChI=1S/C29H33ClFN7O3/c1-16(2)27-21-12-18(13-23(31)26(21)35-38(27)5)20-14-24(32-15-22(20)30)33-28(39)17-7-6-8-19(11-17)37(4)29(40)41-25-9-10-36(3)34-25/h9-10,12-17,19H,6-8,11H2,1-5H3,(H,32,33,39)/t17-,19+/m0/s1
InChIKeyRUVXPARYNBFPKA-PKOBYXMFSA-N
MW582.08 g/mol
LogP5.91
Rot. Bonds6

About (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate

(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate (PubChem CID 166060490) has the molecular formula C29H33ClFN7O3 and a molecular weight of 582.08 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate
PubChem CID166060490
Molecular FormulaC29H33ClFN7O3
Molecular Weight582.08 g/mol
Exact Mass581.23
IUPAC Name(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate
SMILESCC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](N(C)C(=O)Oc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C
InChIInChI=1S/C29H33ClFN7O3/c1-16(2)27-21-12-18(13-23(31)26(21)35-38(27)5)20-14-24(32-15-22(20)30)33-28(39)17-7-6-8-19(11-17)37(4)29(40)41-25-9-10-36(3)34-25/h9-10,12-17,19H,6-8,11H2,1-5H3,(H,32,33,39)/t17-,19+/m0/s1
InChIKeyRUVXPARYNBFPKA-PKOBYXMFSA-N
XLogP5.91
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate (CID 166060490) is (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate is CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](N(C)C(=O)Oc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C.
What is the InChIKey of (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is RUVXPARYNBFPKA-PKOBYXMFSA-N. The full InChI is InChI=1S/C29H33ClFN7O3/c1-16(2)27-21-12-18(13-23(31)26(21)35-38(27)5)20-14-24(32-15-22(20)30)33-28(39)17-7-6-8-19(11-17)37(4)29(40)41-25-9-10-36(3)34-25/h9-10,12-17,19H,6-8,11H2,1-5H3,(H,32,33,39)/t17-,19+/m0/s1.
What are the key properties of (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate?
(1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 582.08 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl) N-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 166060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).