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

C29H26F9N7 — CID 42633351

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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)CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H26F9N7/c1-3-23-9-24(16-44(23)25-5-4-20(13-39-25)27(30,31)32)45(26-40-10-18(11-41-26)19-12-42-43(2)15-19)14-17-6-21(28(33,34)35)8-22(7-17)29(36,37)38/h4-8,10-13,15,23-24H,3,9,14,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyYLTYQEVXBHPXCT-RPWUZVMVSA-N
MW643.56 g/mol
LogP7.39
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 42633351) has the molecular formula C29H26F9N7 and a molecular weight of 643.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID42633351
Molecular FormulaC29H26F9N7
Molecular Weight643.56 g/mol
Exact Mass643.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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)CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C29H26F9N7/c1-3-23-9-24(16-44(23)25-5-4-20(13-39-25)27(30,31)32)45(26-40-10-18(11-41-26)19-12-42-43(2)15-19)14-17-6-21(28(33,34)35)8-22(7-17)29(36,37)38/h4-8,10-13,15,23-24H,3,9,14,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyYLTYQEVXBHPXCT-RPWUZVMVSA-N
XLogP7.39
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.56
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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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-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 42633351) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]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)CN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is YLTYQEVXBHPXCT-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H26F9N7/c1-3-23-9-24(16-44(23)25-5-4-20(13-39-25)27(30,31)32)45(26-40-10-18(11-41-26)19-12-42-43(2)15-19)14-17-6-21(28(33,34)35)8-22(7-17)29(36,37)38/h4-8,10-13,15,23-24H,3,9,14,16H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]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-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 643.56 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 42633351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).