4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide

C26H20Cl2F3N9O3 — CID 172561623

IUPAC4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(Cl)cc4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H20Cl2F3N9O3/c1-13(43-2)22-19(11-32-21-8-20(28)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-3-5-15(27)6-4-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1
InChIKeyUZJMOTIRXMOJQJ-ZDUSSCGKSA-N
MW634.41 g/mol
LogP6.24
Rot. Bonds7

About 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide

4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 172561623) has the molecular formula C26H20Cl2F3N9O3 and a molecular weight of 634.41 g/mol. Its IUPAC name is 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
PubChem CID172561623
Molecular FormulaC26H20Cl2F3N9O3
Molecular Weight634.41 g/mol
Exact Mass633.10
IUPAC Name4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(Cl)cc4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H20Cl2F3N9O3/c1-13(43-2)22-19(11-32-21-8-20(28)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-3-5-15(27)6-4-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1
InChIKeyUZJMOTIRXMOJQJ-ZDUSSCGKSA-N
XLogP6.24
TPSA140.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.41
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide (CID 172561623) is 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide is CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3cc(NC(=O)c4ccc(Cl)cc4)cn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is UZJMOTIRXMOJQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20Cl2F3N9O3/c1-13(43-2)22-19(11-32-21-8-20(28)38-40(21)22)37-25(42)36-16-7-18(26(29,30)31)23(33-9-16)39-12-17(10-34-39)35-24(41)14-3-5-15(27)6-4-14/h3-13H,1-2H3,(H,35,41)(H2,36,37,42)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide?
4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 634.41 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 172561623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).