4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide

C30H30ClF6N9O — CID 59614402

IUPAC4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1C(=O)N(C)C
InChIInChI=1S/C30H30ClF6N9O/c1-5-22-9-23(16-45(22)25-24(26(47)43(2)3)13-38-27(31)42-25)46(28-39-10-18(11-40-28)19-12-41-44(4)15-19)14-17-6-20(29(32,33)34)8-21(7-17)30(35,36)37/h6-8,10-13,15,22-23H,5,9,14,16H2,1-4H3/t22-,23+/m1/s1
InChIKeyIEGODLKJUUFEOV-PKTZIBPZSA-N
MW682.07 g/mol
LogP6.12
Rot. Bonds8

About 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide

4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 59614402) has the molecular formula C30H30ClF6N9O and a molecular weight of 682.07 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide
PubChem CID59614402
Molecular FormulaC30H30ClF6N9O
Molecular Weight682.07 g/mol
Exact Mass681.22
IUPAC Name4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1C(=O)N(C)C
InChIInChI=1S/C30H30ClF6N9O/c1-5-22-9-23(16-45(22)25-24(26(47)43(2)3)13-38-27(31)42-25)46(28-39-10-18(11-40-28)19-12-41-44(4)15-19)14-17-6-20(29(32,33)34)8-21(7-17)30(35,36)37/h6-8,10-13,15,22-23H,5,9,14,16H2,1-4H3/t22-,23+/m1/s1
InChIKeyIEGODLKJUUFEOV-PKTZIBPZSA-N
XLogP6.12
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.07
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide (CID 59614402) is 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(Cl)ncc1C(=O)N(C)C.
What is the InChIKey of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide?
The InChIKey is IEGODLKJUUFEOV-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H30ClF6N9O/c1-5-22-9-23(16-45(22)25-24(26(47)43(2)3)13-38-27(31)42-25)46(28-39-10-18(11-40-28)19-12-41-44(4)15-19)14-17-6-20(29(32,33)34)8-21(7-17)30(35,36)37/h6-8,10-13,15,22-23H,5,9,14,16H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide?
4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 682.07 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-chloro-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 59614402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).