N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C21H22FN7O2 — CID 121272013

IUPACN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H22FN7O2/c1-12(21(31)29-5-4-15(22)11-29)27-16-6-14(8-24-17(16)7-23)18-9-26-19(10-25-18)28-20(30)13-2-3-13/h6,8-10,12-13,15,27H,2-5,11H2,1H3,(H,26,28,30)/t12-,15-/m0/s1
InChIKeyDNMZSJDQZVLSCL-WFASDCNBSA-N
MW423.45 g/mol
LogP2.13
Rot. Bonds6

About N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121272013) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
PubChem CID121272013
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC NameN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H22FN7O2/c1-12(21(31)29-5-4-15(22)11-29)27-16-6-14(8-24-17(16)7-23)18-9-26-19(10-25-18)28-20(30)13-2-3-13/h6,8-10,12-13,15,27H,2-5,11H2,1H3,(H,26,28,30)/t12-,15-/m0/s1
InChIKeyDNMZSJDQZVLSCL-WFASDCNBSA-N
XLogP2.13
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121272013) is N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is C[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The InChIKey is DNMZSJDQZVLSCL-WFASDCNBSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-12(21(31)29-5-4-15(22)11-29)27-16-6-14(8-24-17(16)7-23)18-9-26-19(10-25-18)28-20(30)13-2-3-13/h6,8-10,12-13,15,27H,2-5,11H2,1H3,(H,26,28,30)/t12-,15-/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121272013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).