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

C27H39F3N8O — CID 137284572

IUPAC2-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
SMILESCN1CCN(c2c(NC(=O)c3c(N)nn4c3NCC(F)C43CCCCCCCCC3)cncc2C(F)F)CC1
InChIInChI=1S/C27H39F3N8O/c1-36-11-13-37(14-12-36)22-18(23(29)30)15-32-16-19(22)34-26(39)21-24(31)35-38-25(21)33-17-20(28)27(38)9-7-5-3-2-4-6-8-10-27/h15-16,20,23,33H,2-14,17H2,1H3,(H2,31,35)(H,34,39)
InChIKeyBVUZWPLVCHLMDJ-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.79
Rot. Bonds4

About 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

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 (PubChem CID 137284572) has the molecular formula C27H39F3N8O and a molecular weight of 548.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137284572
Molecular FormulaC27H39F3N8O
Molecular Weight548.66 g/mol
Exact Mass548.32
IUPAC Name2-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
SMILESCN1CCN(c2c(NC(=O)c3c(N)nn4c3NCC(F)C43CCCCCCCCC3)cncc2C(F)F)CC1
InChIInChI=1S/C27H39F3N8O/c1-36-11-13-37(14-12-36)22-18(23(29)30)15-32-16-19(22)34-26(39)21-24(31)35-38-25(21)33-17-20(28)27(38)9-7-5-3-2-4-6-8-10-27/h15-16,20,23,33H,2-14,17H2,1H3,(H2,31,35)(H,34,39)
InChIKeyBVUZWPLVCHLMDJ-UHFFFAOYSA-N
XLogP4.79
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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-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-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-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-6-fluoro-N-[5-fluoro-4-(4-morpholin-4-ylsulfonylpiperidin-1-yl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137284584
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-6-propyl-5,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146580542
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199342
2-amino-6-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199548
2-amino-6-chloro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90200036
3,3-diamino-N-[5-chloro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)propanamide
CID 90212172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2c(NC(=O)c3c(N)nn4c3NCC(F)C43CCCCCCCCC3)cncc2C(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is BVUZWPLVCHLMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N8O/c1-36-11-13-37(14-12-36)22-18(23(29)30)15-32-16-19(22)34-26(39)21-24(31)35-38-25(21)33-17-20(28)27(38)9-7-5-3-2-4-6-8-10-27/h15-16,20,23,33H,2-14,17H2,1H3,(H2,31,35)(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 548.66 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137284572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).