(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

C25H30ClF3N6O3 — CID 58630562

IUPAC(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C25H30ClF3N6O3/c1-4-37-11-5-10-30-23(36)19(12-16(2)3)32-22-13-21(26)33-24(34-22)35-14-20(31-15-35)17-6-8-18(9-7-17)38-25(27,28)29/h6-9,13-16,19H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,33,34)/t19-/m0/s1
InChIKeyZGDJQEMGSJYEDV-IBGZPJMESA-N
MW555.00 g/mol
LogP5.25
Rot. Bonds13

About (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (PubChem CID 58630562) has the molecular formula C25H30ClF3N6O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
PubChem CID58630562
Molecular FormulaC25H30ClF3N6O3
Molecular Weight555.00 g/mol
Exact Mass554.20
IUPAC Name(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C25H30ClF3N6O3/c1-4-37-11-5-10-30-23(36)19(12-16(2)3)32-22-13-21(26)33-24(34-22)35-14-20(31-15-35)17-6-8-18(9-7-17)38-25(27,28)29/h6-9,13-16,19H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,33,34)/t19-/m0/s1
InChIKeyZGDJQEMGSJYEDV-IBGZPJMESA-N
XLogP5.25
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (CID 58630562) is (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The InChIKey is ZGDJQEMGSJYEDV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30ClF3N6O3/c1-4-37-11-5-10-30-23(36)19(12-16(2)3)32-22-13-21(26)33-24(34-22)35-14-20(31-15-35)17-6-8-18(9-7-17)38-25(27,28)29/h6-9,13-16,19H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
(2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide has a molecular weight of 555.00 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-chloro-2-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is sourced from PubChem (CID 58630562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).