4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C23H27F2N9O2 — CID 170982385

IUPAC4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCNC(=O)c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CC[C@H](C(=O)N4CCC(F)(F)C4)C3)nn12
InChIInChI=1S/C23H27F2N9O2/c1-26-20(35)17-5-4-16-19(27-18-10-15(29-30-18)13-2-3-13)28-22(31-34(16)17)32-8-6-14(11-32)21(36)33-9-7-23(24,25)12-33/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,26,35)(H2,27,28,29,30,31)/t14-/m0/s1
InChIKeyIEMUCCIURVRFAE-AWEZNQCLSA-N
MW499.53 g/mol
LogP2.13
Rot. Bonds6

About 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 170982385) has the molecular formula C23H27F2N9O2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID170982385
Molecular FormulaC23H27F2N9O2
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCNC(=O)c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CC[C@H](C(=O)N4CCC(F)(F)C4)C3)nn12
InChIInChI=1S/C23H27F2N9O2/c1-26-20(35)17-5-4-16-19(27-18-10-15(29-30-18)13-2-3-13)28-22(31-34(16)17)32-8-6-14(11-32)21(36)33-9-7-23(24,25)12-33/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,26,35)(H2,27,28,29,30,31)/t14-/m0/s1
InChIKeyIEMUCCIURVRFAE-AWEZNQCLSA-N
XLogP2.13
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 170982385) is 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is CNC(=O)c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(N3CC[C@H](C(=O)N4CCC(F)(F)C4)C3)nn12.
What is the InChIKey of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is IEMUCCIURVRFAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F2N9O2/c1-26-20(35)17-5-4-16-19(27-18-10-15(29-30-18)13-2-3-13)28-22(31-34(16)17)32-8-6-14(11-32)21(36)33-9-7-23(24,25)12-33/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3,(H,26,35)(H2,27,28,29,30,31)/t14-/m0/s1.
What are the key properties of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(3S)-3-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-N-methylpyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 170982385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).