[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate

C20H24ClN5O3 — CID 175101995

IUPAC[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIInChI=1S/C20H24ClN5O3/c21-16-11-23-18(9-14(16)15-10-24-26-7-2-1-6-17(15)26)25-19(27)12-4-3-5-13(8-12)29-20(22)28/h9-13H,1-8H2,(H2,22,28)(H,23,25,27)/t12-,13+/m0/s1
InChIKeyQXNRYZLQAPAAET-QWHCGFSZSA-N
MW417.90 g/mol
LogP3.53
Rot. Bonds4

About [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate

[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate (PubChem CID 175101995) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
PubChem CID175101995
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIInChI=1S/C20H24ClN5O3/c21-16-11-23-18(9-14(16)15-10-24-26-7-2-1-6-17(15)26)25-19(27)12-4-3-5-13(8-12)29-20(22)28/h9-13H,1-8H2,(H2,22,28)(H,23,25,27)/t12-,13+/m0/s1
InChIKeyQXNRYZLQAPAAET-QWHCGFSZSA-N
XLogP3.53
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate with MolForge

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Related Compounds

(1S)-3-acetamido-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470626
cis-(1S,3R)-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]-3-[[(2S)-2-hydroxypropyl]amino]cyclohexane-1-carboxamide
CID 175105950
3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylic acid
CID 175103747
3-acetamido-N-[5-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470632
[(1R,3S)-3-[[5-chloro-4-(1-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate
CID 175150047
N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]formamide
CID 139506256
cis-(1S,3R)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 156779883
(1R)-3-acetamido-N-[5-chloro-4-(6-hydroxy-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470617
(3R)-N-[(3S)-3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl]oxolane-3-carboxamide
CID 138510420
5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyridin-2-amine;N-cyclohexyl-2-methoxyacetamide
CID 153334302
3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
(3aR,6aS)-2-[(2R)-2-aminopropanoyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 156779846

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The IUPAC name of [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate (CID 175101995) is [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate.
What is the SMILES notation for [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The canonical SMILES for [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate is NC(=O)O[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1.
What is the InChIKey of [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
The InChIKey is QXNRYZLQAPAAET-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c21-16-11-23-18(9-14(16)15-10-24-26-7-2-1-6-17(15)26)25-19(27)12-4-3-5-13(8-12)29-20(22)28/h9-13H,1-8H2,(H2,22,28)(H,23,25,27)/t12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate?
[(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate has a molecular weight of 417.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl] carbamate is sourced from PubChem (CID 175101995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).