(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

C22H22ClF3N6O3 — CID 131983123

IUPAC(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(C[C@H](O)CC(F)(F)F)nc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C22H22ClF3N6O3/c1-13(20-28-7-4-8-32(20)27-2)21(34)29-17-12-31(11-15(33)10-22(24,25)26)30-19(17)16-9-14(23)5-6-18(16)35-3/h4-9,12,15,33H,2,10-11H2,1,3H3,(H,29,34)/b20-13+/t15-/m1/s1
InChIKeyWITWDLPOMUHIDU-OOWUWCJESA-N
MW510.90 g/mol
LogP4.21
Rot. Bonds8

About (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (PubChem CID 131983123) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.

Molecular Properties

Compound Name(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
PubChem CID131983123
Molecular FormulaC22H22ClF3N6O3
Molecular Weight510.90 g/mol
Exact Mass510.14
IUPAC Name(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(C[C@H](O)CC(F)(F)F)nc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C22H22ClF3N6O3/c1-13(20-28-7-4-8-32(20)27-2)21(34)29-17-12-31(11-15(33)10-22(24,25)26)30-19(17)16-9-14(23)5-6-18(16)35-3/h4-9,12,15,33H,2,10-11H2,1,3H3,(H,29,34)/b20-13+/t15-/m1/s1
InChIKeyWITWDLPOMUHIDU-OOWUWCJESA-N
XLogP4.21
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The IUPAC name of (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (CID 131983123) is (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.
What is the SMILES notation for (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The canonical SMILES for (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is C=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(C[C@H](O)CC(F)(F)F)nc1-c1cc(Cl)ccc1OC.
What is the InChIKey of (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The InChIKey is WITWDLPOMUHIDU-OOWUWCJESA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c1-13(20-28-7-4-8-32(20)27-2)21(34)29-17-12-31(11-15(33)10-22(24,25)26)30-19(17)16-9-14(23)5-6-18(16)35-3/h4-9,12,15,33H,2,10-11H2,1,3H3,(H,29,34)/b20-13+/t15-/m1/s1.
What are the key properties of (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
(2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide has a molecular weight of 510.90 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(5-chloro-2-methoxyphenyl)-1-[(2R)-4,4,4-trifluoro-2-hydroxybutyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is sourced from PubChem (CID 131983123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).