N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine

C27H23Cl2F6N7 — CID 88892649

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine
SMILESCc1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CCN(c4nc(Cl)ncc4Cl)C3)nc2)cn1C
InChIInChI=1S/C27H23Cl2F6N7/c1-15-5-17(13-40(15)2)18-9-37-25(38-10-18)42(21-3-4-41(14-21)23-22(28)11-36-24(29)39-23)12-16-6-19(26(30,31)32)8-20(7-16)27(33,34)35/h5-11,13,21H,3-4,12,14H2,1-2H3
InChIKeyMFWOHLJFMMPVHO-UHFFFAOYSA-N
MW630.42 g/mol
LogP7.21
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine (PubChem CID 88892649) has the molecular formula C27H23Cl2F6N7 and a molecular weight of 630.42 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine
PubChem CID88892649
Molecular FormulaC27H23Cl2F6N7
Molecular Weight630.42 g/mol
Exact Mass629.13
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine
SMILESCc1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CCN(c4nc(Cl)ncc4Cl)C3)nc2)cn1C
InChIInChI=1S/C27H23Cl2F6N7/c1-15-5-17(13-40(15)2)18-9-37-25(38-10-18)42(21-3-4-41(14-21)23-22(28)11-36-24(29)39-23)12-16-6-19(26(30,31)32)8-20(7-16)27(33,34)35/h5-11,13,21H,3-4,12,14H2,1-2H3
InChIKeyMFWOHLJFMMPVHO-UHFFFAOYSA-N
XLogP7.21
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.42
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 162561644
1-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 74831596
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-propylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 162586710
methyl 4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
CID 162556789
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypropyl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 59614319
N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 143813206
[4-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol
CID 87310511
2,5-dichloro-4-(3-methylpiperidin-1-yl)pyrimidine
CID 79633490
methyl 3-amino-2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboximidoyl]prop-2-enoate
CID 162586691
(2S)-1-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]piperidine-2-carboxamide
CID 151889817
(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbaldehyde;(2R)-2-methoxybutane
CID 143813060
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine (CID 88892649) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine is Cc1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CCN(c4nc(Cl)ncc4Cl)C3)nc2)cn1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine?
The InChIKey is MFWOHLJFMMPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F6N7/c1-15-5-17(13-40(15)2)18-9-37-25(38-10-18)42(21-3-4-41(14-21)23-22(28)11-36-24(29)39-23)12-16-6-19(26(30,31)32)8-20(7-16)27(33,34)35/h5-11,13,21H,3-4,12,14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine has a molecular weight of 630.42 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1,5-dimethylpyrrol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 88892649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).