[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate

C21H28N6O4 — CID 170070950

IUPAC[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate
SMILESCn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)N[C@H]3COC4(CCC4)C3)C2)[nH]n1
InChIInChI=1S/C21H28N6O4/c1-27-17(5-8-22-27)19(28)24-18-10-16(25-26-18)13-3-4-15(9-13)31-20(29)23-14-11-21(30-12-14)6-2-7-21/h5,8,10,13-15H,2-4,6-7,9,11-12H2,1H3,(H,23,29)(H2,24,25,26,28)/t13-,14+,15+/m0/s1
InChIKeyBCLNVNSKMINIIN-RRFJBIMHSA-N
MW428.49 g/mol
LogP2.47
Rot. Bonds5

About [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate

[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate (PubChem CID 170070950) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate
PubChem CID170070950
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate
SMILESCn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)N[C@H]3COC4(CCC4)C3)C2)[nH]n1
InChIInChI=1S/C21H28N6O4/c1-27-17(5-8-22-27)19(28)24-18-10-16(25-26-18)13-3-4-15(9-13)31-20(29)23-14-11-21(30-12-14)6-2-7-21/h5,8,10,13-15H,2-4,6-7,9,11-12H2,1H3,(H,23,29)(H2,24,25,26,28)/t13-,14+,15+/m0/s1
InChIKeyBCLNVNSKMINIIN-RRFJBIMHSA-N
XLogP2.47
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate (CID 170070950) is [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate is Cn1nccc1C(=O)Nc1cc([C@H]2CC[C@@H](OC(=O)N[C@H]3COC4(CCC4)C3)C2)[nH]n1.
What is the InChIKey of [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate?
The InChIKey is BCLNVNSKMINIIN-RRFJBIMHSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-27-17(5-8-22-27)19(28)24-18-10-16(25-26-18)13-3-4-15(9-13)31-20(29)23-14-11-21(30-12-14)6-2-7-21/h5,8,10,13-15H,2-4,6-7,9,11-12H2,1H3,(H,23,29)(H2,24,25,26,28)/t13-,14+,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate?
[(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(7R)-5-oxaspiro[3.4]octan-7-yl]carbamate is sourced from PubChem (CID 170070950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).