N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

C27H28F2N4O2S — CID 146663713

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1ccc(F)c(N(C)C)c1F
InChIInChI=1S/C27H28F2N4O2S/c1-14(2)23-25(26(34)30-19-12-13-35-20-9-7-6-8-16(19)20)36-27-21(15(3)31-33(23)27)17-10-11-18(28)24(22(17)29)32(4)5/h6-11,14,19H,12-13H2,1-5H3,(H,30,34)/t19-/m0/s1
InChIKeyBLXPGAUBWMKWMM-IBGZPJMESA-N
MW510.61 g/mol
LogP6.09
Rot. Bonds5

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (PubChem CID 146663713) has the molecular formula C27H28F2N4O2S and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
PubChem CID146663713
Molecular FormulaC27H28F2N4O2S
Molecular Weight510.61 g/mol
Exact Mass510.19
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1ccc(F)c(N(C)C)c1F
InChIInChI=1S/C27H28F2N4O2S/c1-14(2)23-25(26(34)30-19-12-13-35-20-9-7-6-8-16(19)20)36-27-21(15(3)31-33(23)27)17-10-11-18(28)24(22(17)29)32(4)5/h6-11,14,19H,12-13H2,1-5H3,(H,30,34)/t19-/m0/s1
InChIKeyBLXPGAUBWMKWMM-IBGZPJMESA-N
XLogP6.09
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 135368454
7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 142461035
3-(2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 153392892
3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 153468101
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 163367182
3-(3-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(4-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(5-chloro-2-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 159053701
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8819787
3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-fluorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-methylphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 161426037
7-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(dimethylamino)thieno[3,2-b]pyridine-2-carboxamide
CID 155135421
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylthiophene-2-carboxamide
CID 31284395
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
6-[[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]methoxymethyl]-N,N,2-trimethyl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 177097829

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (CID 146663713) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1ccc(F)c(N(C)C)c1F.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is BLXPGAUBWMKWMM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F2N4O2S/c1-14(2)23-25(26(34)30-19-12-13-35-20-9-7-6-8-16(19)20)36-27-21(15(3)31-33(23)27)17-10-11-18(28)24(22(17)29)32(4)5/h6-11,14,19H,12-13H2,1-5H3,(H,30,34)/t19-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 146663713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).