1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

C33H34ClF6N9O2 — CID 42633530

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C33H34ClF6N9O2/c1-3-25-11-26(18-48(25)28-27(34)15-43-31(45-28)47-6-4-20(5-7-47)29(50)51)49(30-41-12-21(13-42-30)22-14-44-46(2)17-22)16-19-8-23(32(35,36)37)10-24(9-19)33(38,39)40/h8-10,12-15,17,20,25-26H,3-7,11,16,18H2,1-2H3,(H,50,51)/t25-,26+/m1/s1
InChIKeyHNMKNLHAXGACIV-FTJBHMTQSA-N
MW738.14 g/mol
LogP6.72
Rot. Bonds9

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 42633530) has the molecular formula C33H34ClF6N9O2 and a molecular weight of 738.14 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID42633530
Molecular FormulaC33H34ClF6N9O2
Molecular Weight738.14 g/mol
Exact Mass737.24
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C33H34ClF6N9O2/c1-3-25-11-26(18-48(25)28-27(34)15-43-31(45-28)47-6-4-20(5-7-47)29(50)51)49(30-41-12-21(13-42-30)22-14-44-46(2)17-22)16-19-8-23(32(35,36)37)10-24(9-19)33(38,39)40/h8-10,12-15,17,20,25-26H,3-7,11,16,18H2,1-2H3,(H,50,51)/t25-,26+/m1/s1
InChIKeyHNMKNLHAXGACIV-FTJBHMTQSA-N
XLogP6.72
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.14
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 42633530) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid 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(N2CCC(C(=O)O)CC2)ncc1Cl.
What is the InChIKey of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is HNMKNLHAXGACIV-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H34ClF6N9O2/c1-3-25-11-26(18-48(25)28-27(34)15-43-31(45-28)47-6-4-20(5-7-47)29(50)51)49(30-41-12-21(13-42-30)22-14-44-46(2)17-22)16-19-8-23(32(35,36)37)10-24(9-19)33(38,39)40/h8-10,12-15,17,20,25-26H,3-7,11,16,18H2,1-2H3,(H,50,51)/t25-,26+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 738.14 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 42633530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).