N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C34H39F6N9O — CID 59614339

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1COC
InChIInChI=1S/C34H39F6N9O/c1-4-28-13-29(20-48(28)30-25(21-50-3)16-43-32(45-30)47-8-6-5-7-9-47)49(31-41-14-23(15-42-31)24-17-44-46(2)19-24)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40/h10-12,14-17,19,28-29H,4-9,13,18,20-21H2,1-3H3/t28-,29+/m1/s1
InChIKeyWPQGTXWOOQGPPS-WDYNHAJCSA-N
MW703.74 g/mol
LogP6.91
Rot. Bonds10

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614339) has the molecular formula C34H39F6N9O and a molecular weight of 703.74 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID59614339
Molecular FormulaC34H39F6N9O
Molecular Weight703.74 g/mol
Exact Mass703.32
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCCCC2)ncc1COC
InChIInChI=1S/C34H39F6N9O/c1-4-28-13-29(20-48(28)30-25(21-50-3)16-43-32(45-30)47-8-6-5-7-9-47)49(31-41-14-23(15-42-31)24-17-44-46(2)19-24)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40/h10-12,14-17,19,28-29H,4-9,13,18,20-21H2,1-3H3/t28-,29+/m1/s1
InChIKeyWPQGTXWOOQGPPS-WDYNHAJCSA-N
XLogP6.91
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614339) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine 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(N2CCCCC2)ncc1COC.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is WPQGTXWOOQGPPS-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H39F6N9O/c1-4-28-13-29(20-48(28)30-25(21-50-3)16-43-32(45-30)47-8-6-5-7-9-47)49(31-41-14-23(15-42-31)24-17-44-46(2)19-24)18-22-10-26(33(35,36)37)12-27(11-22)34(38,39)40/h10-12,14-17,19,28-29H,4-9,13,18,20-21H2,1-3H3/t28-,29+/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 703.74 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).