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

C34H39ClF6N8O3 — CID 59614324

IUPAC1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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(N3CCC(O)CC3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C34H39ClF6N8O3/c1-2-24-14-25(19-48(24)29-28(35)17-44-32(45-29)47-7-3-21(4-8-47)30(51)52)49(31-42-15-26(16-43-31)46-9-5-27(50)6-10-46)18-20-11-22(33(36,37)38)13-23(12-20)34(39,40)41/h11-13,15-17,21,24-25,27,50H,2-10,14,18-19H2,1H3,(H,51,52)/t24-,25+/m1/s1
InChIKeyVWCQAFOHAMMFEV-RPBOFIJWSA-N
MW757.18 g/mol
LogP6.28
Rot. Bonds9

About 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 59614324) has the molecular formula C34H39ClF6N8O3 and a molecular weight of 757.18 g/mol. Its IUPAC name is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID59614324
Molecular FormulaC34H39ClF6N8O3
Molecular Weight757.18 g/mol
Exact Mass756.27
IUPAC Name1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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(N3CCC(O)CC3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl
InChIInChI=1S/C34H39ClF6N8O3/c1-2-24-14-25(19-48(24)29-28(35)17-44-32(45-29)47-7-3-21(4-8-47)30(51)52)49(31-42-15-26(16-43-31)46-9-5-27(50)6-10-46)18-20-11-22(33(36,37)38)13-23(12-20)34(39,40)41/h11-13,15-17,21,24-25,27,50H,2-10,14,18-19H2,1H3,(H,51,52)/t24-,25+/m1/s1
InChIKeyVWCQAFOHAMMFEV-RPBOFIJWSA-N
XLogP6.28
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.18
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 59614324) is 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-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(N3CCC(O)CC3)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is VWCQAFOHAMMFEV-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H39ClF6N8O3/c1-2-24-14-25(19-48(24)29-28(35)17-44-32(45-29)47-7-3-21(4-8-47)30(51)52)49(31-42-15-26(16-43-31)46-9-5-27(50)6-10-46)18-20-11-22(33(36,37)38)13-23(12-20)34(39,40)41/h11-13,15-17,21,24-25,27,50H,2-10,14,18-19H2,1H3,(H,51,52)/t24-,25+/m1/s1.
What are the key properties of 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(4-hydroxypiperidin-1-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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 757.18 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59614324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).