methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate

C27H23ClF6N8O2 — CID 59614378

IUPACmethyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1N1CC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
InChIInChI=1S/C27H23ClF6N8O2/c1-40-13-17(10-38-40)16-8-36-25(37-9-16)42(12-15-5-18(26(29,30)31)7-19(6-15)27(32,33)34)20-3-4-41(14-20)22-21(23(43)44-2)11-35-24(28)39-22/h5-11,13,20H,3-4,12,14H2,1-2H3/t20-/m0/s1
InChIKeyDHCIQQIPRUXOEG-FQEVSTJZSA-N
MW640.98 g/mol
LogP5.43
Rot. Bonds7

About methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate

methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate (PubChem CID 59614378) has the molecular formula C27H23ClF6N8O2 and a molecular weight of 640.98 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
PubChem CID59614378
Molecular FormulaC27H23ClF6N8O2
Molecular Weight640.98 g/mol
Exact Mass640.15
IUPAC Namemethyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Cl)nc1N1CC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
InChIInChI=1S/C27H23ClF6N8O2/c1-40-13-17(10-38-40)16-8-36-25(37-9-16)42(12-15-5-18(26(29,30)31)7-19(6-15)27(32,33)34)20-3-4-41(14-20)22-21(23(43)44-2)11-35-24(28)39-22/h5-11,13,20H,3-4,12,14H2,1-2H3/t20-/m0/s1
InChIKeyDHCIQQIPRUXOEG-FQEVSTJZSA-N
XLogP5.43
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.98
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate (CID 59614378) is methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate is COC(=O)c1cnc(Cl)nc1N1CC[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1.
What is the InChIKey of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate?
The InChIKey is DHCIQQIPRUXOEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23ClF6N8O2/c1-40-13-17(10-38-40)16-8-36-25(37-9-16)42(12-15-5-18(26(29,30)31)7-19(6-15)27(32,33)34)20-3-4-41(14-20)22-21(23(43)44-2)11-35-24(28)39-22/h5-11,13,20H,3-4,12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate?
methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate has a molecular weight of 640.98 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 59614378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).