1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C17H16F4N6O — CID 70826952

IUPAC1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(C3CNc4ncccc43)ncc2F)CC1
InChIInChI=1S/C17H16F4N6O/c18-11-7-24-13(10-6-23-12-9(10)2-1-5-22-12)26-14(11)27-16(3-4-16)15(28)25-8-17(19,20)21/h1-2,5,7,10H,3-4,6,8H2,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyNTYYVNHEYJHXRM-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.19
Rot. Bonds5

About 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 70826952) has the molecular formula C17H16F4N6O and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID70826952
Molecular FormulaC17H16F4N6O
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(C3CNc4ncccc43)ncc2F)CC1
InChIInChI=1S/C17H16F4N6O/c18-11-7-24-13(10-6-23-12-9(10)2-1-5-22-12)26-14(11)27-16(3-4-16)15(28)25-8-17(19,20)21/h1-2,5,7,10H,3-4,6,8H2,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyNTYYVNHEYJHXRM-UHFFFAOYSA-N
XLogP2.19
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 70826952) is 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is O=C(NCC(F)(F)F)C1(Nc2nc(C3CNc4ncccc43)ncc2F)CC1.
What is the InChIKey of 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is NTYYVNHEYJHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O/c18-11-7-24-13(10-6-23-12-9(10)2-1-5-22-12)26-14(11)27-16(3-4-16)15(28)25-8-17(19,20)21/h1-2,5,7,10H,3-4,6,8H2,(H,22,23)(H,25,28)(H,24,26,27).
What are the key properties of 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 396.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 70826952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).