4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C27H37FN6O4 — CID 137284530

IUPAC4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESNc1nn2c(c1C(=O)Nc1cnccc1OC1CCC(C(=O)O)CC1)NCC(F)C21CCCCCCCC1
InChIInChI=1S/C27H37FN6O4/c28-21-16-31-24-22(23(29)33-34(24)27(21)12-5-3-1-2-4-6-13-27)25(35)32-19-15-30-14-11-20(19)38-18-9-7-17(8-10-18)26(36)37/h11,14-15,17-18,21,31H,1-10,12-13,16H2,(H2,29,33)(H,32,35)(H,36,37)
InChIKeyNKTDPQRVNHGKOZ-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.73
Rot. Bonds5

About 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 137284530) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID137284530
Molecular FormulaC27H37FN6O4
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Name4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESNc1nn2c(c1C(=O)Nc1cnccc1OC1CCC(C(=O)O)CC1)NCC(F)C21CCCCCCCC1
InChIInChI=1S/C27H37FN6O4/c28-21-16-31-24-22(23(29)33-34(24)27(21)12-5-3-1-2-4-6-13-27)25(35)32-19-15-30-14-11-20(19)38-18-9-7-17(8-10-18)26(36)37/h11,14-15,17-18,21,31H,1-10,12-13,16H2,(H2,29,33)(H,32,35)(H,36,37)
InChIKeyNKTDPQRVNHGKOZ-UHFFFAOYSA-N
XLogP4.73
TPSA144.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-amino-6-fluoro-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
CID 137284497
2-amino-N-[5-(difluoromethyl)-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
CID 137284572
2-amino-6-chloro-N-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
CID 137284636
2-amino-6-chloro-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclodecane]-3-carboxamide
CID 137284594
2-amino-N-[4-(1,1-dioxothian-4-yl)oxy-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199105
5-amino-N-(4-cyclohexyloxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
CID 129166497
2-amino-7-ethyl-6-fluoro-N-[5-fluoro-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)piperidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137284579
2-amino-N-[4-(oxan-3-yloxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86304793
2-amino-N-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]oxy-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;4-[[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid;2-amino-6-fluoro-N-(4-pyridin-3-yloxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158416406
2-amino-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86304964
2-amino-6-chloro-7-cyclodecyl-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137284549
2-amino-N-(4-cyclobutyloxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(cyclopropylmethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-ethoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-propan-2-yloxy-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161091461

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 137284530) is 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Nc1nn2c(c1C(=O)Nc1cnccc1OC1CCC(C(=O)O)CC1)NCC(F)C21CCCCCCCC1.
What is the InChIKey of 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is NKTDPQRVNHGKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O4/c28-21-16-31-24-22(23(29)33-34(24)27(21)12-5-3-1-2-4-6-13-27)25(35)32-19-15-30-14-11-20(19)38-18-9-7-17(8-10-18)26(36)37/h11,14-15,17-18,21,31H,1-10,12-13,16H2,(H2,29,33)(H,32,35)(H,36,37).
What are the key properties of 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-amino-6-fluorospiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclononane]-3-carbonyl)amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137284530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).